(2S,4S)-4-amino-1-(4-tert-butylbenzenesulfonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 616395
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)N
• InChI: InChI=1S/C17H27N3O3S/c1-5-19-16(21)15-10-13(18)11-20(15)24(22,23)14-8-6-12(7-9-14)17(2,3)4/h6-9,13,15H,5,10-11,18H2,1-4H3,(H,19,21)/t13-,15-/m0/s1
• InChIKey: XAVGKDOTZXPSQO-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(4-tert-butylbenzenesulfonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(4-tert-butylbenzenesulfonyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(4-tert-butylphenyl)sulfonyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.662956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.747589
• LogD (pH = 7.4): -0.52457047
• Log P: 1.1863841
• 摩尔折射率: 94.489 cm^3
• 极化性: 37.79549 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4